Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 2 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 170.1674 AuxInfo=1/0/N:9,10,12,6,7,11,4,5,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:9.3,11.1/rA:31nSO1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:-1.6448,-.5922,.6362;-.7626,.9773,-1.2828;.8532,-.1588,-.1669;1.9289,.5096,-.8935;1.2375,-1.121,.8562;2.5652,1.6516,-.1088;1.1182,-2.5805,.4295;-.4209,.1918,-.4164;1.6049,2.7648,.2798;1.9696,-2.952,-.7742;-3.149,.2479,.0679;-3.3172,1.6469,.6246;1.5439,.8721,-1.8454;2.6892,-.2363,-1.1301;.6622,-.9468,1.769;2.2732,-.9062,1.1245;3.0496,1.2549,.7884;3.3702,2.0566,-.7283;1.4113,-3.1898,1.2888;.0724,-2.8251,.2283;1.1251,3.2099,-.5932;.8189,2.4109,.9497;2.1344,3.5616,.8043;1.6703,-2.4063,-1.6705;3.0285,-2.7518,-.5983;1.872,-4.0149,-1;-3.1679,.2372,-1.0215;-3.9596,-.4003,.4047;-4.2517,2.0794,.2614;-3.3558,1.6393,1.7137;-2.5068,2.3063,.3173; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 799 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 649 ENuc 885.4821433642 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 9.888e-05 Time for diagonalization 0.152 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.074 sec Total time needed 0.229 sec 16 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 170.1674 AuxInfo=1/0/N:9,10,12,6,7,11,4,5,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:9.3,11.1/rA:31nSO1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:-1.6448,-.5922,.6362;-.7626,.9773,-1.2828;.8532,-.1588,-.1669;1.9289,.5096,-.8935;1.2375,-1.121,.8562;2.5651,1.6516,-.1088;1.1182,-2.5805,.4295;-.4209,.1918,-.4164;1.6049,2.7648,.2798;1.9696,-2.952,-.7742;-3.149,.2479,.0679;-3.3172,1.6469,.6246;1.5439,.8721,-1.8454;2.6893,-.2363,-1.1301;.6622,-.9468,1.769;2.2732,-.9062,1.1245;3.0496,1.2549,.7884;3.3702,2.0566,-.7283;1.4113,-3.1898,1.2888;.0724,-2.8251,.2283;1.1251,3.2099,-.5932;.8189,2.4109,.9497;2.1344,3.5616,.8043;1.6703,-2.4063,-1.6705;3.0285,-2.7518,-.5983;1.872,-4.0149,-1;-3.1679,.2372,-1.0215;-3.9596,-.4003,.4047;-4.2517,2.0794,.2614;-3.3558,1.6393,1.7137;-2.5068,2.3063,.3173; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 170.1674 AuxInfo=1/0/N:9,10,12,6,7,11,4,5,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:9.3,11.1/rA:31nSO1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:-1.6448,-.5922,.6362;-.7626,.9773,-1.2828;.8532,-.1588,-.1669;1.9289,.5096,-.8935;1.2375,-1.121,.8562;2.5652,1.6516,-.1088;1.1182,-2.5805,.4295;-.4209,.1918,-.4164;1.6049,2.7648,.2798;1.9696,-2.952,-.7742;-3.149,.2479,.0679;-3.3172,1.6469,.6246;1.5439,.8721,-1.8454;2.6892,-.2363,-1.1301;.6622,-.9468,1.769;2.2732,-.9062,1.1245;3.0496,1.2549,.7884;3.3702,2.0566,-.7283;1.4113,-3.1898,1.2888;.0724,-2.8251,.2283;1.1251,3.2099,-.5932;.8189,2.4109,.9497;2.1344,3.5616,.8043;1.6703,-2.4063,-1.6705;3.0285,-2.7518,-.5983;1.872,-4.0149,-1;-3.1679,.2372,-1.0215;-3.9596,-.4003,.4047;-4.2517,2.0794,.2614;-3.3558,1.6393,1.7137;-2.5068,2.3063,.3173; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1802 GEPOL Volume 1524.3273 GEPOL Surface-area 878.4221 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -882.67486053 885.48214336 -1768.15700390 -2965.12478813 1196.96778423 -0.01547887 -1762.31413975 879.63927922 2.00345094 52.000132099924 52.000132099924 104.000264199848 -67.799785880792 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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145.9960 146.4522 146.9655 147.4519 147.8476 148.0935 148.1557 148.6673 148.6805 148.7835 149.0123 149.1149 149.8416 150.0741 150.2421 150.5674 150.8319 151.1541 151.2725 151.8482 152.0847 152.3101 152.4950 152.6006 152.8680 152.9787 153.3391 153.5931 154.0298 154.2694 154.7225 155.3708 155.9401 156.0241 156.9026 157.2344 157.2405 157.4795 157.8928 158.0452 158.3070 158.5433 158.8340 159.1262 159.1998 159.9000 160.2391 160.5943 162.5865 164.9777 165.6165 169.4543 169.9249 177.1579 177.9924 180.6928 183.2110 188.1273 189.1605 189.6312 190.3957 192.7550 195.2253 197.8516 200.9194 247.1624 258.4727 263.0370 543.6898 633.4918 636.8265 640.2897 640.8891 642.2740 642.3403 646.1297 647.2365 647.4868 903.3274 1199.4974 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.123280 -0.514835 -0.121412 -0.067588 -0.085879 -0.095114 -0.094297 0.293943 -0.266095 -0.276315 -0.067625 -0.262842 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